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BioLiP

PDB CCD ID: 41K
Number of entries in BioLiP: 4
Chemical formula: C6 H9 N O4 S
InChI: InChI=1S/C6H9NO4S/c1-6(5(10)11)7-3(2-12-6)4(8)9/h3,7H,2H2,1H3,(H,8,9)(H,10,11)/t3-,6+/m0/s1
InChIKey: JCAKCGQZNBEITC-BBIVZNJYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@]1(N[C@@H](CS1)C(O)=O)C(O)=O
CACTVS 3.385C[C]1(N[CH](CS1)C(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2CC1(NC(CS1)C(=O)O)C(=O)O
OpenEye OEToolkits 1.9.2C[C@]1(N[C@@H](CS1)C(=O)O)C(=O)O
ACDLabs 12.01O=C(O)C1(SCC(C(=O)O)N1)C
Name:(2R,4R)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid
ZINC: ZINC000001701053
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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